CID 398941

Dithymoquinone

Structural Information

Molecular Formula
C20H24O4
SMILES
CC(C)C1=CC(=O)C2(C(C1=O)C3(C2C(=O)C(=CC3=O)C(C)C)C)C
InChI
InChI=1S/C20H24O4/c1-9(2)11-7-13(21)19(5)17(15(11)23)20(6)14(22)8-12(10(3)4)16(24)18(19)20/h7-10,17-18H,1-6H3
InChIKey
FPRGRROJPRIHJP-UHFFFAOYSA-N
Compound name
4b,8b-dimethyl-3,7-di(propan-2-yl)-4a,8a-dihydrobiphenylene-1,4,5,8-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

206
Patents

328.16745 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17473 174.1
[M+Na]+ 351.15667 182.4
[M-H]- 327.16017 179.6
[M+NH4]+ 346.20127 188.5
[M+K]+ 367.13061 182.3
[M+H-H2O]+ 311.16471 165.6
[M+HCOO]- 373.16565 187.4
[M+CH3COO]- 387.18130 219.6
[M+Na-2H]- 349.14212 173.8
[M]+ 328.16690 185.7
[M]- 328.16800 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe